(3S)-1-(1-ethyl-2,5-dimethyl-1H-pyrrole-3-carbonyl)-N,N-dimethylazepan-3-amine

• ChemBase编号: 422723
• 分子式: C17H29N3O
• 平均质量: 291.43166
• 单一同位素质量: 291.23106256
• SMILES: c1(c(n(c(c1)C)CC)C)C(=O)N1C[C@@H](N(C)C)CCCC1
• Canonical SMILES: CCn1c(C)cc(c1C)C(=O)N1CCCC[C@@H](C1)N(C)C
• InChI: InChI=1S/C17H29N3O/c1-6-20-13(2)11-16(14(20)3)17(21)19-10-8-7-9-15(12-19)18(4)5/h11,15H,6-10,12H2,1-5H3/t15-/m0/s1
• InChIKey: WTHPGXQKVWJHAP-HNNXBMFYSA-N

名称和登记号

名称

• IUPAC标准名: (3S)-1-(1-ethyl-2,5-dimethyl-1H-pyrrole-3-carbonyl)-N,N-dimethylazepan-3-amine
• IUPAC传统名: (3S)-1-(1-ethyl-2,5-dimethylpyrrole-3-carbonyl)-N,N-dimethylazepan-3-amine
• 别名: (3S)-1-[(1-ethyl-2,5-dimethyl-1H-pyrrol-3-yl)carbonyl]-N,N-dimethylazepan-3-amine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -0.94090915
• LogD (pH = 7.4): 0.6529693
• Log P: 2.2595067
• 摩尔折射率: 89.4646 cm^3
• 极化性: 33.531727 Å^3
• 极化表面积: 28.48 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 1.66
• LOG S: -2.74
• 极化表面积: 28.48 Å^2
• 可自由旋转的化学键: 3